N-[[(2S)-5,5-dimethyl-1,2-dihydropyrrol-2-yl]methyl]-2,2,2-trifluoroacetamide

C9H13F3N2O — CID 143714277

IUPACN-[[(2S)-5,5-dimethyl-1,2-dihydropyrrol-2-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCC1(C)C=C[C@@H](CNC(=O)C(F)(F)F)N1
InChIInChI=1S/C9H13F3N2O/c1-8(2)4-3-6(14-8)5-13-7(15)9(10,11)12/h3-4,6,14H,5H2,1-2H3,(H,13,15)/t6-/m0/s1
InChIKeyFBWFTJSBDMCJGR-LURJTMIESA-N
MW222.21 g/mol
LogP0.97
Rot. Bonds2

About N-[[(2S)-5,5-dimethyl-1,2-dihydropyrrol-2-yl]methyl]-2,2,2-trifluoroacetamide

N-[[(2S)-5,5-dimethyl-1,2-dihydropyrrol-2-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 143714277) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is N-[[(2S)-5,5-dimethyl-1,2-dihydropyrrol-2-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[(2S)-5,5-dimethyl-1,2-dihydropyrrol-2-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID143714277
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC NameN-[[(2S)-5,5-dimethyl-1,2-dihydropyrrol-2-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCC1(C)C=C[C@@H](CNC(=O)C(F)(F)F)N1
InChIInChI=1S/C9H13F3N2O/c1-8(2)4-3-6(14-8)5-13-7(15)9(10,11)12/h3-4,6,14H,5H2,1-2H3,(H,13,15)/t6-/m0/s1
InChIKeyFBWFTJSBDMCJGR-LURJTMIESA-N
XLogP0.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5,5-dimethyl-1,2-dihydropyrrol-2-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[(2S)-5,5-dimethyl-1,2-dihydropyrrol-2-yl]methyl]-2,2,2-trifluoroacetamide (CID 143714277) is N-[[(2S)-5,5-dimethyl-1,2-dihydropyrrol-2-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[(2S)-5,5-dimethyl-1,2-dihydropyrrol-2-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[(2S)-5,5-dimethyl-1,2-dihydropyrrol-2-yl]methyl]-2,2,2-trifluoroacetamide is CC1(C)C=C[C@@H](CNC(=O)C(F)(F)F)N1.
What is the InChIKey of N-[[(2S)-5,5-dimethyl-1,2-dihydropyrrol-2-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is FBWFTJSBDMCJGR-LURJTMIESA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-8(2)4-3-6(14-8)5-13-7(15)9(10,11)12/h3-4,6,14H,5H2,1-2H3,(H,13,15)/t6-/m0/s1.
What are the key properties of N-[[(2S)-5,5-dimethyl-1,2-dihydropyrrol-2-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[(2S)-5,5-dimethyl-1,2-dihydropyrrol-2-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 222.21 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-5,5-dimethyl-1,2-dihydropyrrol-2-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 143714277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).